Materials Data on PH9C2NO3F by Materials Project

Abstract

C2PNH9O3F crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two C2PNH9O3F sheets oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3-, two H1+, and one O2- atom to form corner-sharing CH2NO tetrahedra. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.39 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+, two O2-, and one F1- atom. The P–H bond length is 1.41 Å. There is one shorter (1.50 Å) and one longer (1.52 Å) P–O bond length. The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2- and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.